Structure Database (LMSD)

Common Name
PI-Cer(d16:0(15Me(3OH))/14:0(13Me))
Systematic Name
N-(13-methyltetradecanoyl)-15-methylhexadecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030156
Formula
C38H76NO11P
Exact Mass
Calculate m/z
753.515602
Sum Composition
IPC 32:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sphingobacterium spiritivorum (#258)
Sphingobacteriia (#117747)
Structural analysis of sphingophospholipids derived from Sphingobacterium spiritivorum, the type species of genus Sphingobacterium.,
Biochim Biophys Acta, 2003
Pubmed ID: 14729071

String Representations

InChiKey (Click to copy)
NNGXPQCSWRRMHE-YQQYXFLVSA-N
InChi (Click to copy)
InChI=1S/C38H76NO11P/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(40)30(39-32(41)26-22-18-14-10-6-8-12-16-20-24-29(3)4)27-49-51(47,48)50-38-36(45)34(43)33(42)35(44)37(38)46/h28-31,33-38,40,42-46H,5-27H2,1-4H3,(H,39,41)(H,47,48)/t30?,31?,33-,34-,35+,36-,37-,38-/m1/s1
SMILES (Click to copy)
C(COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)(NC(CCCCCCCCCCCC(C)C)=O)C(O)CCCCCCCCCCCC(C)C

Other Databases

PubChem CID
101749187

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 1
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 778.48
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 8.79
Molar Refractivity 204.32

Admin

Created at
23rd Oct 2020
Updated at
27th Oct 2020